Dear Simon, one can think to do an interpolation calculating psi_k+q' and V(q'), but pfffff, Let'S first stabilize exx.f90!
cheers Layla 2012/10/25 Simon Binnie <sbinnie at sissa.it> > I've always wondered about this. Surely if you've converged your initial > scf calculation with respect to q and k-point sampling this change of grid > doesn't matter, for your new q' points you just end up setting your V(q') > to be the same as the nearest original V(q) ? > > Obviously I'm not volunteering to code this up :) > > Simon > > On Thu, 25 Oct 2012 15:01:22 +0200, Layla Martin-Samos > <lmartinsamos at gmail.com> wrote: > > > Dear Eduardo, it is also related to kpoint samplig and q vectors. If one > > changes k sampling between the scf and the nonscf you can not have the > > same > > v(q) (the same fock). I order to avoid confusion nscf has been disable in > > all the cases. > > > > cheers > > > > Layla > > > > -- > Simon Binnie | Post Doc, Condensed Matter Sector > Scuola Internazionale di Studi Avanzati (SISSA) > Via Bonomea 256 | 34100 Trieste | sbinnie at sissa.it > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121025/24fa74c6/attachment.html
